分子间弱相互作用的计算——构建氢键、卤键势能面

doi:10.3866/PKU.DXHX201611034

University Chemistry ›› 2017, Vol. 32 ›› Issue (5): 44-48.doi: 10.3866/PKU.DXHX201611034

• Chemistry Laboratory • Previous Articles Next Articles

Calculating the Intermolecular Weak Interactions: Constructing the Potential Energy Surface of Hydrogen and Halogen Bond

Heng ZHANG,Ying MA,Gang LIU,Qi-Sheng SONG,Shi-Ling YUAN*()

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250199, P. R. China

Published:2017-05-08
Contact: Shi-Ling YUAN E-mail:shilingyuan@sdu.edu.cn
Supported by:
山东省自然科学基金(ZR2016BP08);山东大学实验室软件项目(sy2016203)

Abstract

Abstract:

A computational chemistry experiment for the second semester junior was introduced. Two typical molecular weak interactions, i.e. hydrogen bond and halogen bond were investigated by constructing their potential energy surfaces using computational quantum mechanics method. The using of Gaussian, Gaussview and Origin software will be introduced. Students can get an intuitive understanding of the difference between these two intermolecular interactions, and the concept of potential energy surface. An in-depth understanding of structural chemistry and computational chemistry theoretical knowledge can be acquired.

Key words: Hydrogen bond, Halogen bond, Potential energy surface, Computational chemistry

MSC2000:

Heng ZHANG,Ying MA,Gang LIU,Qi-Sheng SONG,Shi-Ling YUAN. Calculating the Intermolecular Weak Interactions: Constructing the Potential Energy Surface of Hydrogen and Halogen Bond[J].University Chemistry, 2017, 32(5): 44-48.

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Calculating the Intermolecular Weak Interactions: Constructing the Potential Energy Surface of Hydrogen and Halogen Bond

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